CAREER: Theoretical Studies of Bond-Breaking, Diradicals, and Nondynamical Correlation

佐治亚理工学院的C.David Sherrill得到了理论和计算化学计划的职业资助，以开发适用于双自由基形成反应(如Bergman反应和Diels-Alder反应)的电子结构算法。这些新方法将使人们能够研究在原型有机反应中协调和逐步机制之间的竞争。作为他的教育计划的一部分，谢里尔将通过不同的学习环境加强量子力学在各种课程中的展示，强调视觉和交互组件以及基于网络的资源。尽管电子结构理论在为大分子提供准确的结构和分子性质方面取得了巨大的成功，但许多关键的化学领域仍然超出了这些方法的范围。特别是，对债券破裂过程的理论描述仍然是一个挑战，本研究计划将解决这一不足。尽管量子力学通常被认为是深奥和困难的，但它在分子尺度材料设计和电子设备等领域日益增长的重要性要求学生更容易接触到这门学科。

C. David Sherrill of Georgia Tech is supported by a CAREER grant from the Theoretical and Computational Chemistry Program to develop electronic structure algorithms that will be applicable to diradical-forming reactions such as Bergman and Diels-Alder reactions. These new methods will allow study of the competition between concerted and stepwise mechanisms in prototype organic reactions. As part of his education plan, Sherrill will enhance the presentation of quantum mechanics in various courses through diverse learning environments, emphasizing visual and interactive components as well as web-based resources.Despite the enormous success of electronic structure theory in providing accurate structures and molecular properties for large molecules, many crucial areas of chemistry remain beyond the reach of these methods. In particular, the theoretical description of bond-breaking processes remains a challenge, and this research program will address this inadequacy. Although quantum mechanics is often considered esoteric and difficult, its growing importance in areas such as molecular-scale materials design and electronic devices requires that this subject be made more readily accessible to students.